About (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
(2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 121423162) has the molecular formula C28H27ClFNO4
and a molecular weight of 495.98 g/mol. Its IUPAC name is (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.
Molecular Properties
| Compound Name | (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol |
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| PubChem CID | 121423162 |
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| Molecular Formula | C28H27ClFNO4 |
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| Molecular Weight | 495.98 g/mol |
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| Exact Mass | 495.16 |
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| IUPAC Name | (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol |
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| SMILES | CC1=C(c2cccc(O)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(Cl)c(O)cc21 |
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| InChI | InChI=1S/C28H27ClFNO4/c1-17-23-12-25(33)24(29)13-26(23)35-28(27(17)20-3-2-4-21(32)11-20)19-5-7-22(8-6-19)34-10-9-31-15-18(14-30)16-31/h2-8,11-13,18,28,32-33H,9-10,14-16H2,1H3/t28-/m1/s1 |
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| InChIKey | FSIZQEPXLNUCEQ-MUUNZHRXSA-N |
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| XLogP | 6.10 |
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| TPSA | 62.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.98 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The IUPAC name of (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (CID 121423162) is (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.
What is the SMILES notation for (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The canonical SMILES for (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(Cl)c(O)cc21.
What is the InChIKey of (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
The InChIKey is FSIZQEPXLNUCEQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27ClFNO4/c1-17-23-12-25(33)24(29)13-26(23)35-28(27(17)20-3-2-4-21(32)11-20)19-5-7-22(8-6-19)34-10-9-31-15-18(14-30)16-31/h2-8,11-13,18,28,32-33H,9-10,14-16H2,1H3/t28-/m1/s1.
What are the key properties of (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?
(2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 495.98 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 121423162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).